Execution on holy7c24101.rc.fas.harvard.edu

----------------------------------------------------------------------
ePolyScat Version E3
----------------------------------------------------------------------

Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
Please cite the following two papers when reporting results obtained with  this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).

----------------------------------------------------------------------

Starting at 2022-11-11  18:15:51.453 (GMT -0500)
Using    32 processors
Current git commit sha-1 5040a938f52717fb782757713885bc0cb5776fff

----------------------------------------------------------------------


+ Start of Input Records
#
# input file for Acetone test
#
# script for Acetone photoionization test run using G09 output for orbitals
#
Label 'Acetone molecular ionization'
LMax   50     # maximum l to be used for wave functions
LMaxI  40     # maximum l value used to determine numerical angular grids
EMax  50.0    # EMax, maximum asymptotic energy in eV
OrbOccInit        # Orbital occupation of initial state
2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
OrbOcc        # occupation of the orbital groups of target
2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  1
ScatSym     'A' # Scattering symmetry of total final state
ScatContSym 'A' # Scattering symmetry of continuum electron
SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
TargSym 'A'      # Symmetry of the target state
TargSpinDeg 2     # Target spin degeneracy
InitSym 'A'      # Initial state symmetry
InitSpinDeg 1     # Initial state spin degeneracy
ScatEng 0.80  # list of scattering energies
FegeEng 9.69  # Energy correction used in the fege potential
IPot 9.69     # IPot, ionization potential
Convert '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Acetone/acetone_rf.log' 'gaussian'
FileName 'MatrixElements' 'Acetone.idy' 'REWIND'
FileName 'PlotData' 'Acetone.dat' 'REWIND'
GetBlms
ExpOrb
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro
#
+ End of input reached
+ Data Record Label - 'Acetone molecular ionization'
+ Data Record LMax - 50
+ Data Record LMaxI - 40
+ Data Record EMax - 50.0
+ Data Record OrbOccInit - 2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
+ Data Record OrbOcc - 2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  1
+ Data Record ScatSym - 'A'
+ Data Record ScatContSym - 'A'
+ Data Record SpinDeg - 1
+ Data Record TargSym - 'A'
+ Data Record TargSpinDeg - 2
+ Data Record InitSym - 'A'
+ Data Record InitSpinDeg - 1
+ Data Record ScatEng - 0.80
+ Data Record FegeEng - 9.69
+ Data Record IPot - 9.69

+ Command Convert
+ '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Acetone/acetone_rf.log' 'gaussian'

----------------------------------------------------------------------
GaussianCnv - read input from Gaussian output
----------------------------------------------------------------------

Conversion using g09
Changing the conversion factor for Bohr to Angstroms
New Value is  0.5291772085899999
Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
Command line =# HF/AUG-CC-PVTZ SYMMETRY=(PG=C2V,LOOSE) GEOM=ALLCHECK 6D 10F GFINPUT PUNCH=MO
CardFlag =    T
Normal Mode flag =    F
Selecting orbitals
from     1  to    16  number already selected     0
Number of orbitals selected is    16
Highest orbital read in is =   16
Time Now =         0.0349  Delta time =         0.0349 End GaussianCnv

Atoms found   10  Coordinates in Angstroms
Z =  6 ZS =  6 r =   1.3003470000  -0.5928420000   0.0000030000
Z =  6 ZS =  6 r =   0.0054900000   0.1776660000  -0.0000230000
Z =  8 ZS =  8 r =  -0.0213170000   1.3818950000   0.0000060000
Z =  6 ZS =  6 r =  -1.2772170000  -0.6269850000   0.0000030000
Z =  1 ZS =  1 r =   2.1458560000   0.0882130000   0.0000170000
Z =  1 ZS =  1 r =   1.3380360000  -1.2423110000  -0.8764960000
Z =  1 ZS =  1 r =   1.3380060000  -1.2423090000   0.8765060000
Z =  1 ZS =  1 r =  -1.1013900000  -1.7001320000   0.0000090000
Z =  1 ZS =  1 r =  -1.8608570000  -0.3528340000  -0.8780410000
Z =  1 ZS =  1 r =  -1.8608340000  -0.3528210000   0.8780580000
Maximum distance from expansion center is    2.1476683884

+ Command FileName
+ 'MatrixElements' 'Acetone.idy' 'REWIND'
Opening file Acetone.idy at position REWIND

+ Command FileName
+ 'PlotData' 'Acetone.dat' 'REWIND'
Opening file Acetone.dat at position REWIND

+ Command GetBlms
+ 

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  C1   
Reduce angular grid using nthd =  1  nphid =  1
Found point group for abelian subgroup C1   
Time Now =         0.0386  Delta time =         0.0036 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000
  2  0.90990 -0.41483  0.00000   6  1.42911
  3  0.03089  0.99952 -0.00013   6  0.17775
  4 -0.01542  0.99988  0.00000   8  1.38206
  5 -0.89767 -0.44067  0.00000   6  1.42281
  6  0.99916  0.04107  0.00001   1  2.14767
  7  0.66065 -0.61339 -0.43277   1  2.02532
  8  0.66064 -0.61339  0.43278   1  2.02530
  9 -0.54371 -0.83928  0.00000   1  2.02571
 10 -0.89137 -0.16901 -0.42059   1  2.08764
 11 -0.89136 -0.16901  0.42060   1  2.08762
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
  2  0.41483  0.90990 -0.00000
  3  0.99952 -0.03089  0.00000
  4  0.99988  0.01542  0.00000
  5  0.44067 -0.89767  0.00000
  6  0.04107 -0.99916 -0.00019
  7  0.75069  0.53982  0.38086
  8  0.75070  0.53981 -0.38086
  9  0.83928 -0.54371  0.00000
 10  0.45328 -0.33236 -0.82709
 11  0.45329 -0.33234  0.82709
Computed default value of LMaxA =   17
Determining angular grid in GetAxMax  LMax =   50  LMaxA =   17  LMaxAb =  100
MMax =    3  MMaxAbFlag =    1
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1   1   1   1   1   1   1   1   1   1   1   1
   1   1   1   1   1   0   0   0   0   0   0
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   2   2   2   2   2   2   2   2   2   2
   1   1   1   1   1   1   1   1   1   1   1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   2   2   2   2   1   1
   1   1   1   1   1   1   1   1   1   1   1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   2   2   2   2   1   1
   1   1   1   1   1   1   1   1   1   1   1
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   2   2   2   2   1   1
   1   1   1   1   1   1   1   1   1   1   1
For axis    10  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   2   2   2   2   2   1
   1   1   1   1   1   1   1   1   1   1   1
For axis    11  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   2   2   2   2   2   1
   1   1   1   1   1   1   1   1   1   1   1
On the double L grid used for products
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99
 100
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    10  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    11  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is C1
LMax    50
 The dimension of each irreducable representation is
    A     (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2       0.000000       1.000000       0.000000
    3       0.000000       0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
irep =    1  sym =A     1  eigs =   1
 Number of symmetry operations in the abelian subgroup (excluding E) =    0
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A         1         1       1871
Time Now =         0.6291  Delta time =         0.5905 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
A     1    0(   1)    1(   4)    2(   9)    3(  16)    4(  25)    5(  36)    6(  49)    7(  64)    8(  81)    9( 100)
          10( 121)   11( 144)   12( 169)   13( 196)   14( 225)   15( 256)   16( 289)   17( 324)

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is C1
LMax   100
 The dimension of each irreducable representation is
    A     (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2       0.000000       1.000000       0.000000
    3       0.000000       0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
irep =    1  sym =A     1  eigs =   1
 Number of symmetry operations in the abelian subgroup (excluding E) =    0
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A         1         1      10201
Time Now =         0.6627  Delta time =         0.0337 End SymGen

+ Command ExpOrb
+ 
In GetRMax, RMaxEps =  0.10000000E-05  RMax =   14.0522474539 Angs

----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------

HFacGauss    10.00000
HFacWave     10.00000
GridFac       1
MinExpFac   300.00000
Maximum R in the grid (RMax) =    14.05225 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   10.0
In regions controlled by the wave length (HFacWave) =   10.0
Factor used to control the minimum exponent at each center (MinExpFac) =  300.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Maximum step size (MaxStep) =  14.05225 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     0.17775 Angs  Alpha Max = 0.10800E+05
    3  Center at =     1.38206 Angs  Alpha Max = 0.19200E+05
    4  Center at =     1.42281 Angs  Alpha Max = 0.10800E+05
    5  Center at =     1.42911 Angs  Alpha Max = 0.10800E+05
    6  Center at =     2.02530 Angs  Alpha Max = 0.30000E+03
    7  Center at =     2.02532 Angs  Alpha Max = 0.30000E+03
    8  Center at =     2.02571 Angs  Alpha Max = 0.30000E+03
    9  Center at =     2.08762 Angs  Alpha Max = 0.30000E+03
   10  Center at =     2.08764 Angs  Alpha Max = 0.30000E+03
   11  Center at =     2.14767 Angs  Alpha Max = 0.30000E+03

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.62183E-03     0.00497
    2    8    16    0.86225E-03     0.01187
    3    8    24    0.13824E-02     0.02293
    4    8    32    0.18508E-02     0.03774
    5    8    40    0.21599E-02     0.05502
    6    8    48    0.22070E-02     0.07267
    7    8    56    0.20366E-02     0.08897
    8    8    64    0.18154E-02     0.10349
    9    8    72    0.15793E-02     0.11612
   10    8    80    0.13499E-02     0.12692
   11    8    88    0.11387E-02     0.13603
   12    8    96    0.95096E-03     0.14364
   13    8   104    0.86705E-03     0.15058
   14    8   112    0.88705E-03     0.15767
   15    8   120    0.92886E-03     0.16510
   16    8   128    0.63076E-03     0.17015
   17    8   136    0.53101E-03     0.17440
   18    8   144    0.41921E-03     0.17775
   19    8   152    0.50920E-03     0.18182
   20    8   160    0.54286E-03     0.18617
   21    8   168    0.66917E-03     0.19152
   22    8   176    0.10153E-02     0.19964
   23    8   184    0.11761E-02     0.20905
   24    8   192    0.12315E-02     0.21890
   25    8   200    0.14219E-02     0.23028
   26    8   208    0.18712E-02     0.24525
   27    8   216    0.24969E-02     0.26522
   28    8   224    0.33897E-02     0.29234
   29    8   232    0.47015E-02     0.32995
   30    8   240    0.66972E-02     0.38353
   31    8   248    0.98622E-02     0.46243
   32    8   256    0.15136E-01     0.58352
   33    8   264    0.15845E-01     0.71027
   34    8   272    0.14029E-01     0.82251
   35    8   280    0.12133E-01     0.91957
   36    8   288    0.10314E-01     1.00208
   37    8   296    0.86578E-02     1.07134
   38    8   304    0.71975E-02     1.12892
   39    8   312    0.67702E-02     1.18308
   40    8   320    0.69696E-02     1.23884
   41    8   328    0.65529E-02     1.29126
   42    8   336    0.41353E-02     1.32435
   43    8   344    0.26285E-02     1.34537
   44    8   352    0.16708E-02     1.35874
   45    8   360    0.10620E-02     1.36724
   46    8   368    0.67506E-03     1.37264
   47    8   376    0.47131E-03     1.37641
   48    8   384    0.39766E-03     1.37959
   49    8   392    0.30870E-03     1.38206
   50    8   400    0.38190E-03     1.38511
   51    8   408    0.40714E-03     1.38837
   52    8   416    0.50188E-03     1.39239
   53    8   424    0.76147E-03     1.39848
   54    8   432    0.11044E-02     1.40731
   55    8   440    0.72118E-03     1.41308
   56    8   448    0.56357E-03     1.41759
   57    8   456    0.51161E-03     1.42168
   58    8   464    0.14087E-03     1.42281
   59    8   472    0.50920E-03     1.42689
   60    8   480    0.27845E-03     1.42911
   61    8   488    0.50920E-03     1.43319
   62    8   496    0.54286E-03     1.43753
   63    8   504    0.66917E-03     1.44288
   64    8   512    0.10153E-02     1.45101
   65    8   520    0.16142E-02     1.46392
   66    8   528    0.25663E-02     1.48445
   67    8   536    0.40801E-02     1.51709
   68    8   544    0.64868E-02     1.56898
   69    8   552    0.92430E-02     1.64293
   70    8   560    0.96786E-02     1.72036
   71    8   568    0.10135E-01     1.80144
   72    8   576    0.10247E-01     1.88341
   73    8   584    0.64626E-02     1.93511
   74    8   592    0.42285E-02     1.96894
   75    8   600    0.33452E-02     1.99570
   76    8   608    0.30634E-02     2.02021
   77    8   616    0.63718E-03     2.02530
   78    8   624    0.20898E-05     2.02532
   79    8   632    0.48955E-04     2.02571
   80    8   640    0.30552E-02     2.05015
   81    8   648    0.31060E-02     2.07500
   82    8   656    0.15777E-02     2.08762
   83    8   664    0.19436E-05     2.08764
   84    8   672    0.30552E-02     2.11208
   85    8   680    0.30926E-02     2.13682
   86    8   688    0.13558E-02     2.14767
   87    8   696    0.30552E-02     2.17211
   88    8   704    0.32571E-02     2.19817
   89    8   712    0.40150E-02     2.23029
   90    8   720    0.60918E-02     2.27902
   91    8   728    0.96851E-02     2.35650
   92    8   736    0.13882E-01     2.46756
   93    8   744    0.14537E-01     2.58385
   94    8   752    0.15222E-01     2.70563
   95    8   760    0.17811E-01     2.84811
   96    8   768    0.23047E-01     3.03249
   97    8   776    0.30204E-01     3.27412
   98    8   784    0.38920E-01     3.58548
   99    8   792    0.41686E-01     3.91897
  100    8   800    0.44217E-01     4.27270
  101    8   808    0.46541E-01     4.64503
  102    8   816    0.48681E-01     5.03448
  103    8   824    0.50654E-01     5.43971
  104    8   832    0.52475E-01     5.85951
  105    8   840    0.54159E-01     6.29278
  106    8   848    0.55717E-01     6.73851
  107    8   856    0.57161E-01     7.19580
  108    8   864    0.58500E-01     7.66380
  109    8   872    0.59743E-01     8.14174
  110    8   880    0.60900E-01     8.62894
  111    8   888    0.61977E-01     9.12475
  112    8   896    0.62980E-01     9.62860
  113    8   904    0.63918E-01    10.13994
  114    8   912    0.64794E-01    10.65829
  115    8   920    0.65614E-01    11.18320
  116    8   928    0.66383E-01    11.71426
  117    8   936    0.67104E-01    12.25110
  118    8   944    0.67782E-01    12.79335
  119    8   952    0.68420E-01    13.34072
  120    8   960    0.69021E-01    13.89289
  121    8   968    0.19920E-01    14.05225
Time Now =         0.7585  Delta time =         0.0957 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   50
Maximum scattering m (mmaxs) =   50
Maximum numerical integration l (lmaxi) =   40
Maximum numerical integration m (mmaxi) =   40
Maximum l to include in the asymptotic region (lmasym) =   17
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   17
 Actual value of lmasym found =     17
Number of regions of the same l expansion (NAngReg) =   29
Angular regions
    1 L =    2  from (    1)         0.00062  to (    7)         0.00435
    2 L =    3  from (    8)         0.00497  to (   15)         0.01101
    3 L =    4  from (   16)         0.01187  to (   23)         0.02155
    4 L =    5  from (   24)         0.02293  to (   31)         0.03589
    5 L =    6  from (   32)         0.03774  to (   39)         0.05286
    6 L =    7  from (   40)         0.05502  to (   47)         0.07047
    7 L =    9  from (   48)         0.07267  to (   55)         0.08693
    8 L =   17  from (   56)         0.08897  to (   79)         0.12557
    9 L =   25  from (   80)         0.12692  to (   95)         0.14269
   10 L =   33  from (   96)         0.14364  to (  103)         0.14971
   11 L =   41  from (  104)         0.15058  to (  111)         0.15679
   12 L =   49  from (  112)         0.15767  to (  119)         0.16417
   13 L =   50  from (  120)         0.16510  to (  168)         0.19152
   14 L =   49  from (  169)         0.19254  to (  176)         0.19964
   15 L =   41  from (  177)         0.20082  to (  184)         0.20905
   16 L =   33  from (  185)         0.21028  to (  200)         0.23028
   17 L =   25  from (  201)         0.23215  to (  216)         0.26522
   18 L =   17  from (  217)         0.26861  to (  271)         0.80848
   19 L =   25  from (  272)         0.82251  to (  287)         0.99177
   20 L =   33  from (  288)         1.00208  to (  295)         1.06268
   21 L =   41  from (  296)         1.07134  to (  303)         1.12173
   22 L =   50  from (  304)         1.12892  to (  560)         1.72036
   23 L =   49  from (  561)         1.73049  to (  567)         1.79130
   24 L =   50  from (  568)         1.80144  to (  728)         2.35650
   25 L =   49  from (  729)         2.37038  to (  736)         2.46756
   26 L =   41  from (  737)         2.48210  to (  744)         2.58385
   27 L =   33  from (  745)         2.59907  to (  760)         2.84811
   28 L =   25  from (  761)         2.87116  to (  776)         3.27412
   29 L =   17  from (  777)         3.31304  to (  968)        14.05225
There are     3 angular regions for computing spherical harmonics
    1 lval =   17
    2 lval =   18
    3 lval =   50
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =     112
Proc id =    1  Last grid point =     136
Proc id =    2  Last grid point =     152
Proc id =    3  Last grid point =     168
Proc id =    4  Last grid point =     200
Proc id =    5  Last grid point =     272
Proc id =    6  Last grid point =     312
Proc id =    7  Last grid point =     328
Proc id =    8  Last grid point =     352
Proc id =    9  Last grid point =     368
Proc id =   10  Last grid point =     392
Proc id =   11  Last grid point =     408
Proc id =   12  Last grid point =     424
Proc id =   13  Last grid point =     448
Proc id =   14  Last grid point =     464
Proc id =   15  Last grid point =     488
Proc id =   16  Last grid point =     504
Proc id =   17  Last grid point =     528
Proc id =   18  Last grid point =     544
Proc id =   19  Last grid point =     568
Proc id =   20  Last grid point =     584
Proc id =   21  Last grid point =     600
Proc id =   22  Last grid point =     624
Proc id =   23  Last grid point =     640
Proc id =   24  Last grid point =     664
Proc id =   25  Last grid point =     680
Proc id =   26  Last grid point =     704
Proc id =   27  Last grid point =     720
Proc id =   28  Last grid point =     736
Proc id =   29  Last grid point =     776
Proc id =   30  Last grid point =     872
Proc id =   31  Last grid point =     968
Time Now =         2.2897  Delta time =         1.5312 End AngGCt

----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------


 R of maximum density
     1  Orig    1  Eng =  -20.540684  A     1 at max irg =  392  r =   1.38206
     2  Orig    2  Eng =  -11.330363  A     1 at max irg =  168  r =   0.19152
     3  Orig    3  Eng =  -11.234295  A     1 at max irg =  480  r =   1.42911
     4  Orig    4  Eng =  -11.232954  A     1 at max irg =  464  r =   1.42281
     5  Orig    5  Eng =   -1.389985  A     1 at max irg =  304  r =   1.12892
     6  Orig    6  Eng =   -1.042185  A     1 at max irg =  472  r =   1.42689
     7  Orig    7  Eng =   -0.969662  A     1 at max irg =  568  r =   1.80144
     8  Orig    8  Eng =   -0.741138  A     1 at max irg =  568  r =   1.80144
     9  Orig    9  Eng =   -0.645434  A     1 at max irg =  432  r =   1.40731
    10  Orig   10  Eng =   -0.638907  A     1 at max irg =  560  r =   1.72036
    11  Orig   11  Eng =   -0.623107  A     1 at max irg =  536  r =   1.51709
    12  Orig   12  Eng =   -0.566466  A     1 at max irg =  568  r =   1.80144
    13  Orig   13  Eng =   -0.564868  A     1 at max irg =  576  r =   1.88341
    14  Orig   14  Eng =   -0.537859  A     1 at max irg =  592  r =   1.96894
    15  Orig   15  Eng =   -0.486615  A     1 at max irg =  472  r =   1.42689
    16  Orig   16  Eng =   -0.412047  A     1 at max irg =  432  r =   1.40731

Rotation coefficients for orbital     1  grp =    1 A     1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 A     1
     1  1.0000000000

Rotation coefficients for orbital     3  grp =    3 A     1
     1  1.0000000000

Rotation coefficients for orbital     4  grp =    4 A     1
     1  1.0000000000

Rotation coefficients for orbital     5  grp =    5 A     1
     1  1.0000000000

Rotation coefficients for orbital     6  grp =    6 A     1
     1  1.0000000000

Rotation coefficients for orbital     7  grp =    7 A     1
     1  1.0000000000

Rotation coefficients for orbital     8  grp =    8 A     1
     1  1.0000000000

Rotation coefficients for orbital     9  grp =    9 A     1
     1  1.0000000000

Rotation coefficients for orbital    10  grp =   10 A     1
     1  1.0000000000

Rotation coefficients for orbital    11  grp =   11 A     1
     1  1.0000000000

Rotation coefficients for orbital    12  grp =   12 A     1
     1  1.0000000000

Rotation coefficients for orbital    13  grp =   13 A     1
     1  1.0000000000

Rotation coefficients for orbital    14  grp =   14 A     1
     1  1.0000000000

Rotation coefficients for orbital    15  grp =   15 A     1
     1  1.0000000000

Rotation coefficients for orbital    16  grp =   16 A     1
     1  1.0000000000
Number of orbital groups and degeneracis are        16
  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
Number of orbital groups and number of electrons when fully occupied
        16
  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
Time Now =         3.2239  Delta time =         0.9343 End RotOrb

----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =   16
Orbital     1 of  A     1 symmetry normalization integral =  0.99171025
Orbital     2 of  A     1 symmetry normalization integral =  0.99999979
Orbital     3 of  A     1 symmetry normalization integral =  0.99571604
Orbital     4 of  A     1 symmetry normalization integral =  0.99638565
Orbital     5 of  A     1 symmetry normalization integral =  0.99967421
Orbital     6 of  A     1 symmetry normalization integral =  0.99985622
Orbital     7 of  A     1 symmetry normalization integral =  0.99986353
Orbital     8 of  A     1 symmetry normalization integral =  0.99993041
Orbital     9 of  A     1 symmetry normalization integral =  0.99999498
Orbital    10 of  A     1 symmetry normalization integral =  0.99997389
Orbital    11 of  A     1 symmetry normalization integral =  0.99999788
Orbital    12 of  A     1 symmetry normalization integral =  0.99999513
Orbital    13 of  A     1 symmetry normalization integral =  0.99999769
Orbital    14 of  A     1 symmetry normalization integral =  0.99999728
Orbital    15 of  A     1 symmetry normalization integral =  0.99999617
Orbital    16 of  A     1 symmetry normalization integral =  0.99998947
Time Now =        12.6216  Delta time =         9.3976 End ExpOrb

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   16
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A     1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   1  name - A     1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - A     1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   1  name - A     1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - A     1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - A     1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   1  name - A     1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   1  name - A     1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   1  name - A     1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - A     1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   1  name - A     1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   1  name - A     1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   1  name - A     1
Set   14  has degeneracy     1
Orbital     1  is num    14  type =   1  name - A     1
Set   15  has degeneracy     1
Orbital     1  is num    15  type =   1  name - A     1
Set   16  has degeneracy     1
Orbital     1  is num    16  type =   1  name - A     1
Orbital occupations by degenerate group
    1  A        occ = 2
    2  A        occ = 2
    3  A        occ = 2
    4  A        occ = 2
    5  A        occ = 2
    6  A        occ = 2
    7  A        occ = 2
    8  A        occ = 2
    9  A        occ = 2
   10  A        occ = 2
   11  A        occ = 2
   12  A        occ = 2
   13  A        occ = 2
   14  A        occ = 2
   15  A        occ = 2
   16  A        occ = 1
The dimension of each irreducable representation is
    A     (  1)
Symmetry of the continuum orbital is A    
Symmetry of the total state is A    
Spin degeneracy of the total state is =    1
Symmetry of the target state is A    
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A    
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A        occ = 2
    2  A        occ = 2
    3  A        occ = 2
    4  A        occ = 2
    5  A        occ = 2
    6  A        occ = 2
    7  A        occ = 2
    8  A        occ = 2
    9  A        occ = 2
   10  A        occ = 2
   11  A        occ = 2
   12  A        occ = 2
   13  A        occ = 2
   14  A        occ = 2
   15  A        occ = 2
   16  A        occ = 2
Open shell symmetry types
    1  A      iele =    1
Use only configuration of type A    
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    A     (  1)

 representation A      component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  A      iele =    1
    2  A      iele =    1
Use only configuration of type A    
 Each irreducable representation is present the number of times indicated
    A     (  1)

 representation A      component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  A      iele =    1
Use only configuration of type A    
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    A     (  1)

 representation A      component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   34
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             32   33
Closed shell target
Time Now =        12.6224  Delta time =         0.0008 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   34
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             32   33
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   34
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             32   33
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    1
Symmetry of target =    1
Symmetry of total states =    1

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   31|   33>

Reduced formula list
    1   16    1 -0.1414213562E+01
Time Now =        12.6227  Delta time =         0.0003 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     1 or A    
Symmetry of total final state (iTotalSym) =     1 or A    
Symmetry of the initial state (iInitSym) =     1 or A    
Symmetry of the ionized target state (iTargSym) =     1 or A    
List of unique symmetry types
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
Unique dipole matrix type     1 Dipole symmetry type =A    
     Final state symmetry type = A      Target sym =A    
     Continuum type =A    
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
Irreducible representation containing the dipole operator is A    
Number of different dipole operators in this representation is     3
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  1.00000000  0.00000000  0.00000000
  coefficients =  0.00000000  0.00000000  1.00000000
  coefficients =  0.00000000  1.00000000  0.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 16  Coef =  -1.4142135620

Dipole operator sym comp 1  index =    2
  1  Cont comp  1  Orb 16  Coef =  -1.4142135620

Dipole operator sym comp 1  index =    3
  1  Cont comp  1  Orb 16  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =A    
Time Now =        85.7995  Delta time =        73.1768 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     31.00000000
Time Now =        86.8319  Delta time =         1.0324 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.31000000E+02 facnorm =  0.10000000E+01
Time Now =        87.7669  Delta time =         0.9350 Electronic part
Time Now =        87.9783  Delta time =         0.2114 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.96900000E+01  eV
 Do E =  0.80000000E+00 eV (  0.29399461E-01 AU)
Time Now =        88.2692  Delta time =         0.2909 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A     1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   15
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    61
Number of partial waves (np) =  1871
Number of asymptotic solutions on the right (NAsymR) =   256
Number of asymptotic solutions on the left (NAsymL) =     6
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     6
Maximum in the asymptotic region (lpasym) =   17
Number of partial waves in the asymptotic region (npasym) =  324
Number of orthogonality constraints (NOrthUse) =   16
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves = 1225
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   50
Higest l included in the K matrix (lna) =   15
Highest l used at large r (lpasym) =   17
Higest l used in the asymptotic potential (lpzb) =   34
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  676
Time Now =        88.3588  Delta time =         0.0896 Energy independent setup

Compute solution for E =    0.8000000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.11934898E-14 Asymp Coef   =  -0.12663463E-08 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.90569306E-05 Asymp Moment =  -0.80683156E-03 (e Angs^(n-1)) 
 i =  3  lval =   1  1/r^n n =   2  StPot(RMax) =  0.33015557E-07 Asymp Moment =  -0.29411723E-05 (e Angs^(n-1)) 
 i =  4  lval =   1  1/r^n n =   2  StPot(RMax) =  0.41941060E-03 Asymp Moment =  -0.37362957E-01 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.10621960E+03 -0.20000000E+01  stpote = -0.44812849E-17
 i =  2  exps = -0.10621960E+03 -0.20000000E+01  stpote = -0.44635760E-17
 i =  3  exps = -0.10621960E+03 -0.20000000E+01  stpote = -0.44199723E-17
 i =  4  exps = -0.10621960E+03 -0.20000000E+01  stpote = -0.43533796E-17
For potential     3
Number of asymptotic regions =      32
Final point in integration =   0.52310273E+03 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =      4698.6782  Delta time =      4610.3194 End SolveHomo
      Final Dipole matrix
     ROW  1
  (-0.61830697E+00, 0.13881131E+01) ( 0.39313903E-01, 0.18546355E-01)
  ( 0.71095692E-05,-0.22661173E-05) (-0.45006798E-01,-0.58053600E+00)
  (-0.12899052E+01,-0.54569810E+00) (-0.18826972E-04, 0.24791192E-05)
  ( 0.87042734E+00, 0.79203230E+00) ( 0.24387726E-05, 0.39137079E-05)
  (-0.20294248E-01, 0.27653370E-01) (-0.11175290E-02, 0.69947984E-02)
  (-0.46071468E-05, 0.21204354E-04) (-0.36744890E-01,-0.92185995E-01)
  (-0.84086299E-05,-0.46257120E-05) (-0.31025332E+00, 0.23304224E+00)
  (-0.17875525E-04, 0.18510639E-04) ( 0.10259200E+01,-0.59025301E+00)
  ( 0.22672645E+00,-0.64683517E-01) (-0.10358865E-04, 0.57855055E-05)
  ( 0.20855525E+00,-0.48828142E-01) ( 0.29635486E-05,-0.11100209E-05)
  (-0.23505327E+00, 0.39111582E-01) ( 0.10889803E-05,-0.67256809E-06)
  ( 0.10211559E-01, 0.26753246E-01) (-0.74664655E-05,-0.24987299E-06)
  (-0.21961461E-02, 0.21363143E-01) (-0.56083444E-02, 0.33576914E-02)
  ( 0.82909920E-06, 0.59869721E-06) ( 0.60396659E-02,-0.97174917E-03)
  (-0.61553610E-06,-0.12334729E-06) (-0.28939265E-02, 0.52717822E-02)
  ( 0.62634644E-06,-0.19221495E-06) ( 0.65260627E-02,-0.45643697E-02)
  ( 0.36764848E-06,-0.25317722E-06) (-0.27035470E-01, 0.10334042E-01)
  ( 0.31234071E-06,-0.30855200E-06) ( 0.71658150E-01,-0.99832871E-02)
  (-0.20838977E-02,-0.20664906E-02) (-0.25545431E-06, 0.10547072E-06)
  (-0.29271466E-03, 0.47694404E-03) ( 0.15008464E-06,-0.82262049E-07)
  (-0.14211369E-02, 0.43631041E-03) (-0.21940853E-07, 0.51594525E-07)
  ( 0.16351055E-02,-0.32563338E-03) (-0.31059627E-07, 0.60138163E-08)
  (-0.62943408E-03,-0.12378570E-03) ( 0.11751640E-06,-0.44005229E-07)
  ( 0.19068965E-03, 0.11804483E-03) (-0.12063752E-06,-0.17252341E-08)
  (-0.96343726E-03,-0.76199797E-04) (-0.26585217E-05, 0.26321426E-04)
  (-0.81376016E-08,-0.51138870E-09) ( 0.17910311E-03,-0.63771743E-04)
  (-0.52941798E-09,-0.13971788E-08) (-0.19498821E-03, 0.76287612E-04)
  ( 0.51859833E-09,-0.69751835E-09) ( 0.82885234E-04,-0.65274290E-04)
  (-0.17509217E-08, 0.42924780E-09) ( 0.23213542E-04,-0.11524063E-06)
  (-0.81190036E-08, 0.28389882E-10) ( 0.14596535E-05,-0.13642253E-04)
  ( 0.58279078E-09, 0.26470504E-08) (-0.57741989E-04, 0.64303558E-05)
  ( 0.21531807E-07,-0.12906314E-07) (-0.35227237E-03,-0.53579473E-04)
  ( 0.61112455E-05, 0.99480576E-05) (-0.12583711E-08, 0.25013549E-10)
  ( 0.66542926E-05,-0.13440439E-05) ( 0.15969206E-08,-0.60509880E-09)
  (-0.76921053E-05, 0.30095843E-06) (-0.50680000E-09, 0.38118685E-09)
  ( 0.74499918E-05,-0.56535726E-06) (-0.81220545E-09,-0.33273085E-09)
  (-0.55176820E-05,-0.73316743E-06) ( 0.22723406E-09, 0.75202519E-10)
  ( 0.64212615E-05,-0.75897714E-06) (-0.45763854E-09, 0.12801443E-09)
  (-0.86974528E-06,-0.28138838E-05) ( 0.40605500E-09,-0.29860592E-09)
  (-0.16864133E-05, 0.62768682E-05) (-0.19769678E-08, 0.28368693E-10)
  (-0.20064304E-04, 0.49989078E-05) (-0.84242362E-06, 0.46638384E-06)
  (-0.46596330E-10, 0.21126136E-10) ( 0.45265206E-06,-0.28235671E-06)
  ( 0.42759219E-10,-0.16054715E-10) (-0.12441540E-05, 0.62742352E-06)
  (-0.85011122E-10, 0.29094070E-11) ( 0.10155037E-05,-0.58070841E-06)
  ( 0.83062412E-10,-0.11343890E-10) (-0.26586250E-06, 0.31874712E-06)
  (-0.46505041E-10, 0.15453013E-10) (-0.29124275E-06, 0.11363301E-06)
  ( 0.88797954E-10,-0.28836676E-12) ( 0.53575869E-06,-0.17735932E-06)
  (-0.74039037E-10,-0.41395066E-11) (-0.47272388E-06, 0.18612338E-06)
  (-0.43748031E-10, 0.40072527E-10) ( 0.13583395E-05,-0.21196875E-06)
  ( 0.17943220E-09,-0.66364642E-10) ( 0.79926372E-06, 0.99494211E-07)
  (-0.26399188E-07, 0.23978419E-08) ( 0.26144222E-11,-0.15922562E-11)
  ( 0.18544084E-07,-0.25500360E-07) ( 0.36477231E-11,-0.14356889E-11)
  (-0.57807834E-07, 0.14476169E-07) (-0.41025453E-11, 0.14820915E-11)
  ( 0.72995005E-07,-0.11608864E-07) (-0.17411759E-11,-0.45780755E-12)
  (-0.57474782E-07, 0.69402013E-08) ( 0.77250114E-11, 0.13078272E-12)
  ( 0.35437363E-07,-0.88799010E-09) (-0.34035668E-12,-0.65932758E-12)
  (-0.38797406E-07, 0.84184247E-08) (-0.10074224E-11, 0.87418796E-12)
  ( 0.28349843E-07, 0.81711516E-08) ( 0.41681473E-11, 0.65851291E-13)
  ( 0.47828627E-08,-0.34585915E-07) (-0.37757821E-12,-0.51068167E-12)
  ( 0.39024451E-07, 0.25400030E-07) (-0.56450929E-11, 0.23424833E-11)
  (-0.13107907E-06, 0.20227405E-07) (-0.52385538E-08, 0.28995873E-08)
  (-0.27094669E-12, 0.87112676E-13) ( 0.24843120E-08,-0.76109821E-10)
  (-0.32041585E-13,-0.78971787E-13) (-0.18973644E-08, 0.83788874E-09)
  (-0.26710062E-12, 0.49312688E-13) ( 0.33087164E-08,-0.19419693E-08)
  ( 0.54734309E-12,-0.56168723E-13) (-0.17740688E-08, 0.15372498E-08)
  (-0.54940706E-12, 0.12180145E-12) (-0.37904358E-09,-0.61960026E-09)
  ( 0.34824371E-12,-0.11254305E-12) ( 0.67561907E-09,-0.22639907E-09)
  (-0.35558439E-12, 0.39434228E-13) (-0.12565724E-08, 0.43383084E-09)
  ( 0.45540379E-12,-0.58210908E-13) ( 0.82678585E-09,-0.48553880E-09)
  (-0.23129497E-12, 0.72776976E-14) (-0.20851535E-08, 0.66235826E-09)
  (-0.43645978E-13, 0.11638438E-12) ( 0.46141693E-08,-0.74792347E-09)
  ( 0.35858766E-12,-0.14015353E-12) (-0.59491288E-08,-0.12231536E-08)
  ( 0.91786104E-10, 0.34734599E-10) ( 0.15263894E-13,-0.55231542E-14)
  ( 0.19838012E-09,-0.45787620E-10) ( 0.19634856E-14,-0.10023793E-14)
  (-0.14315341E-09, 0.44973261E-10) (-0.66181519E-14, 0.42723552E-14)
  ( 0.24038433E-09,-0.57855463E-10) ( 0.25633427E-14,-0.18513597E-14)
  (-0.26566310E-09, 0.60931317E-10) ( 0.10549268E-13,-0.12922762E-14)
  ( 0.22795603E-09,-0.59050739E-10) (-0.20059656E-13, 0.27036978E-14)
  (-0.14850667E-09, 0.40597259E-10) (-0.11834213E-14, 0.22778385E-14)
  ( 0.11310597E-09,-0.32698845E-10) ( 0.84281866E-14,-0.49454570E-14)
  (-0.14070482E-09, 0.16133591E-10) (-0.21082159E-13, 0.43359789E-14)
  ( 0.77648666E-10, 0.36540390E-10) ( 0.21321901E-13,-0.28862122E-14)
  (-0.93164110E-10,-0.43230277E-10) (-0.18292829E-14, 0.82574698E-15)
  ( 0.18915325E-09, 0.68389297E-11) (-0.17634869E-13, 0.57227388E-14)
  (-0.23180582E-09, 0.11765508E-10) (-0.91108356E-11, 0.48402121E-11)
  (-0.73320675E-15, 0.37355019E-15) ( 0.11185164E-10,-0.15620402E-11)
  (-0.15966770E-15,-0.32234991E-16) (-0.32697022E-11, 0.50097678E-12)
  ( 0.52048975E-16, 0.36242871E-16) ( 0.42495246E-11,-0.20416616E-11)
  ( 0.76112588E-15,-0.92518007E-16) (-0.48547508E-11, 0.29657045E-11)
  (-0.12134427E-14, 0.27923386E-15) ( 0.16253542E-11,-0.17919771E-11)
  ( 0.12349578E-14,-0.39930724E-15) ( 0.11198073E-11, 0.45187169E-12)
  (-0.83462375E-15, 0.33537942E-15) (-0.53327261E-12,-0.14823940E-12)
  ( 0.51398447E-15,-0.10397416E-15) ( 0.65508953E-12, 0.17093707E-12)
  (-0.96146070E-15, 0.31931682E-15) ( 0.90767795E-12, 0.40005035E-13)
  ( 0.10617120E-14,-0.27858152E-15) (-0.16098885E-11,-0.25507975E-12)
  (-0.88218757E-15, 0.12515620E-15) (-0.27103739E-11, 0.18725190E-11)
  ( 0.62007141E-15, 0.32974086E-16) ( 0.10761933E-10,-0.33023931E-11)
  ( 0.14364974E-15,-0.16222132E-15) (-0.20807708E-10, 0.28612320E-11)
  (-0.46135064E-12, 0.72892128E-13) (-0.17930878E-17,-0.13992358E-16)
  ( 0.32120771E-12,-0.16243266E-12) (-0.40874075E-16,-0.39966392E-16)
  (-0.22093782E-12, 0.83109769E-13) (-0.14903498E-16,-0.22290146E-16)
  ( 0.31108669E-12,-0.10709403E-12) (-0.78778586E-16,-0.87973532E-17)
  (-0.45044215E-12, 0.14462844E-12) (-0.10592686E-16,-0.63283264E-16)
  ( 0.45921311E-12,-0.14940569E-12) (-0.87592630E-16,-0.60854480E-16)
  (-0.41485397E-12, 0.17031615E-12) (-0.64316379E-16,-0.13885203E-16)
  ( 0.28013650E-12,-0.13345075E-12) ( 0.10130460E-15, 0.63262098E-16)
  (-0.14866223E-12, 0.62441838E-13) (-0.27035412E-16,-0.14872668E-16)
  ( 0.25332187E-12,-0.90135951E-13) (-0.10706326E-15,-0.48819877E-16)
  (-0.24479977E-12, 0.64531384E-13) (-0.11761086E-15,-0.84155958E-16)
  ( 0.24706419E-12,-0.43294065E-13) ( 0.35152115E-16, 0.38229917E-17)
  (-0.36644433E-12, 0.64951631E-13) ( 0.82078462E-16, 0.10182691E-15)
  ( 0.45004463E-13,-0.60911563E-14) ( 0.20529742E-17, 0.43368744E-16)
  (-0.42002433E-12, 0.31883116E-13) (-0.52266215E-14, 0.58551970E-14)
  (-0.40862201E-16, 0.12661449E-16) ( 0.72084633E-14,-0.19573687E-14)
  (-0.13209962E-16,-0.74344528E-17) (-0.90321720E-14, 0.34758131E-14)
  ( 0.61250645E-16, 0.80213723E-16) ( 0.42431973E-14,-0.30377637E-14)
  ( 0.61605915E-17,-0.13253489E-16) (-0.66359971E-14, 0.40319023E-14)
  (-0.42775199E-16, 0.32188606E-16) ( 0.62721354E-14,-0.33595536E-14)
  ( 0.13637818E-15, 0.69068453E-16) (-0.40744731E-14, 0.19260367E-14)
  (-0.21528810E-16,-0.76982161E-16) ( 0.34779632E-14,-0.12710218E-14)
  ( 0.31447340E-16, 0.22644191E-16) ( 0.30407011E-15, 0.82575348E-15)
  ( 0.48847875E-17, 0.93799970E-17) (-0.10806447E-15,-0.12507146E-14)
  (-0.65376899E-16, 0.45229151E-17) (-0.16799911E-14, 0.66336520E-15)
  (-0.21972230E-16, 0.84874396E-16) ( 0.49949399E-14,-0.10436266E-14)
  (-0.90116687E-16, 0.19594384E-15) (-0.49623267E-14, 0.69924847E-16)
  ( 0.53398055E-18, 0.25170234E-16) (-0.49898761E-14, 0.39198233E-14)
  (-0.27908449E-17, 0.77062099E-16) ( 0.12408919E-13,-0.66556220E-14)
  (-0.33507521E-16, 0.94567203E-16) (-0.26606426E-13, 0.43700349E-14)
     ROW  2
  (-0.22323034E+00, 0.50192628E+00) ( 0.13945783E-01, 0.43492357E-02)
  ( 0.25249679E-05,-0.53575922E-06) (-0.18958499E-01,-0.20450576E+00)
  (-0.46158988E+00,-0.20303059E+00) (-0.69382257E-05, 0.76886162E-06)
  ( 0.32624097E+00, 0.28049136E+00) ( 0.10462023E-05, 0.12167951E-05)
  (-0.38925274E-02, 0.12669092E-01) ( 0.19350857E-02, 0.20929410E-02)
  (-0.13522694E-05, 0.75022449E-05) (-0.22429730E-01,-0.29896793E-01)
  (-0.28610243E-05,-0.18933255E-05) (-0.11078045E+00, 0.82918588E-01)
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     ROW  4
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     ROW  5
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     ROW  6
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  (-0.54367915E-13, 0.31902196E-13) (-0.33616749E-09,-0.19714428E-09)
  (-0.16555776E-13,-0.21467247E-13) ( 0.39634271E-09,-0.94670245E-10)
  ( 0.29999977E-13, 0.10953070E-13) (-0.16280165E-09, 0.11686362E-09)
  (-0.28738790E-13, 0.74723173E-14) ( 0.11247517E-09, 0.15057985E-09)
  (-0.13840497E-13,-0.93538260E-14) (-0.18084496E-09, 0.85241916E-10)
  ( 0.26500459E-13,-0.16747986E-14) (-0.30980780E-09, 0.18841476E-09)
  (-0.30867115E-13, 0.14357981E-13) ( 0.26624698E-09,-0.47338079E-10)
  ( 0.43571544E-13, 0.21400591E-14) ( 0.27913102E-09,-0.34120449E-09)
  (-0.41514051E-13,-0.23840930E-14) ( 0.21708978E-09, 0.11827416E-09)
  (-0.12333269E-13,-0.21282599E-13) (-0.21246196E-09, 0.19421893E-09)
  (-0.10416604E-13, 0.19341697E-14) (-0.97023517E-09, 0.82049398E-09)
  ( 0.22857796E-10, 0.68417135E-11) ( 0.42532049E-14,-0.15496172E-15)
  (-0.50091413E-10, 0.27138268E-11) ( 0.12282561E-14,-0.68114698E-15)
  ( 0.95606577E-11, 0.10062911E-10) (-0.19967075E-14, 0.21783125E-15)
  (-0.26960105E-12,-0.89141664E-11) ( 0.91148265E-15,-0.51957616E-15)
  ( 0.91585888E-11,-0.79554195E-11) ( 0.55472997E-15, 0.69657517E-15)
  ( 0.58369750E-11, 0.45508350E-11) (-0.13280364E-14, 0.68890163E-15)
  (-0.12714541E-10, 0.40422888E-11) (-0.77881769E-15, 0.12568000E-15)
  ( 0.12209102E-10,-0.94654858E-11) ( 0.18023787E-14, 0.14175457E-15)
  (-0.65482539E-11,-0.46537477E-11) (-0.16051794E-14,-0.44843158E-15)
  ( 0.30337613E-10,-0.39344973E-11) ( 0.10982130E-14, 0.13717103E-15)
  (-0.19609690E-10, 0.15553208E-10) (-0.11475833E-15,-0.57265024E-16)
  ( 0.24695895E-10, 0.45100721E-11) ( 0.31786666E-14,-0.96213618E-15)
  ( 0.53307135E-10, 0.68677068E-11) ( 0.39219203E-11,-0.76472301E-12)
  (-0.27438726E-16, 0.47991295E-16) (-0.17463860E-11, 0.48883149E-12)
  (-0.15194206E-15,-0.86846587E-18) (-0.26203389E-12, 0.29842237E-12)
  ( 0.12510111E-15,-0.16700773E-16) (-0.42607030E-12, 0.21682020E-12)
  (-0.63479469E-16,-0.14324675E-16) ( 0.41956012E-12,-0.40426826E-13)
  ( 0.22799516E-16,-0.41391190E-17) ( 0.41017837E-14,-0.43790466E-12)
  ( 0.49208476E-16, 0.32945033E-17) ( 0.19758900E-12,-0.27466338E-12)
  (-0.28451427E-16,-0.88102831E-19) ( 0.24823638E-12,-0.12850813E-12)
  ( 0.52922910E-16,-0.46201740E-16) (-0.36474327E-12,-0.58847712E-13)
  (-0.57965058E-16, 0.11502019E-16) ( 0.12348206E-13, 0.39260397E-12)
  ( 0.12032382E-15, 0.52459367E-17) (-0.23906582E-12,-0.77977506E-13)
  (-0.57265450E-16, 0.17251137E-16) ( 0.66579291E-12,-0.20420641E-12)
  (-0.19909077E-16, 0.12835631E-16) ( 0.17702257E-11,-0.27435698E-12)
  (-0.12444722E-15, 0.37794196E-16) (-0.52757163E-12, 0.67767738E-12)
  ( 0.67839741E-13, 0.24816106E-14) (-0.14987198E-16,-0.13235733E-16)
  (-0.44448259E-14,-0.23630414E-14) ( 0.43619093E-17, 0.24904969E-18)
  ( 0.72653652E-13,-0.14955564E-13) (-0.71260733E-17, 0.29139672E-17)
  (-0.24171075E-13, 0.42460251E-14) ( 0.11007410E-16, 0.18073037E-16)
  ( 0.17088652E-13, 0.46582165E-14) (-0.75898194E-17,-0.96351727E-18)
  (-0.95362543E-14, 0.53754073E-14) ( 0.43969771E-17, 0.48149410E-17)
  (-0.48130058E-14,-0.63502517E-14) ( 0.10650270E-16, 0.93475912E-17)
  ( 0.74763871E-14, 0.28973448E-15) (-0.30153154E-17,-0.75857174E-18)
  (-0.96952133E-14, 0.19929452E-13) ( 0.93531037E-17, 0.11317926E-16)
  ( 0.12957401E-14, 0.63801398E-14) ( 0.20581632E-16, 0.20012635E-16)
  (-0.36449392E-13,-0.73431832E-16) (-0.40064203E-17,-0.54702869E-17)
  ( 0.58871120E-13,-0.23314874E-13) ( 0.41254796E-17, 0.82774687E-17)
  (-0.33512834E-13,-0.19044034E-14) ( 0.13867591E-16, 0.12516885E-16)
  ( 0.33142164E-13,-0.14243542E-13) ( 0.15979597E-16, 0.10860529E-16)
  (-0.60024433E-13, 0.20022191E-13) ( 0.47440988E-14,-0.31621599E-15)
  (-0.95183634E-17, 0.10627812E-16) (-0.55178236E-15, 0.13472167E-14)
  (-0.30437385E-17, 0.47618627E-17) (-0.14682464E-15,-0.29492796E-15)
  ( 0.16118941E-16,-0.11968303E-16) ( 0.10718948E-14,-0.44823201E-15)
  (-0.94602641E-17, 0.10965065E-16) ( 0.77201415E-15,-0.45346646E-15)
  (-0.68282310E-18, 0.16754470E-16) (-0.59666760E-15,-0.38680106E-16)
  ( 0.89045705E-16,-0.27775195E-16) (-0.19087922E-15, 0.64947521E-15)
  (-0.26985591E-16, 0.14924590E-16) ( 0.30916115E-15, 0.41011908E-15)
  ( 0.18038730E-16,-0.15380489E-16) (-0.27094183E-16, 0.16057725E-16)
  ( 0.80583481E-17, 0.82308652E-18) (-0.56236791E-16, 0.30216181E-15)
  (-0.19560896E-16, 0.16566262E-16) ( 0.24251848E-15,-0.28391772E-15)
  (-0.23060562E-17, 0.54231382E-17) (-0.33600276E-15,-0.39153033E-16)
  ( 0.76101663E-17, 0.15903240E-17) (-0.31431478E-15,-0.16873835E-16)
  (-0.81184240E-17, 0.21464452E-16) (-0.29223639E-15, 0.52652680E-15)
  (-0.12791474E-17, 0.20514465E-16) ( 0.58742967E-15,-0.12299697E-15)
  ( 0.66277934E-17,-0.54698630E-17) ( 0.10279948E-14, 0.33392235E-15)
MaxIter =  11 c.s. =     16.91301721 rmsk=     0.00000001  Abs eps    0.19588131E-05  Rel eps    0.40108060E-04
Time Now =     11429.4392  Delta time =      6730.7611 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =     11429.6390  Delta time =         0.1997 End CnvIdy
Found     1 energies :
     0.80000000
List of matrix element types found   Number =    1
    1  Cont Sym A      Targ Sym A      Total Sym A    
Keeping     1 energies :
     0.80000000
Time Now =     11429.6390  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      9.6900 eV
Label -Acetone molecular ionization
Cross section by partial wave      F
Cross Sections for Acetone molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.98445710E+01

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.93322821E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.88632678E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900  0.11393914E+01

     Beta MIXED    at all energies
      Eng  
    10.4900  0.11426217E+01

     Beta VELOCITY at all energies
      Eng  
    10.4900  0.11442497E+01

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     9.8446     9.3323     8.8633     1.1394     1.1426     1.1442
Time Now =     11429.6467  Delta time =         0.0077 End CrossSection
Time Now =     11429.6484  Delta time =         0.0017 Finalize
